2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol

C14H26O3 — CID 67546637

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,11-12,15H,1,7-10H2,2-5H3/t11?,12-/m0/s1
InChIKeyUKKYBPOIMDSKHE-KIYNQFGBSA-N
MW242.36 g/mol
LogP2.88
Rot. Bonds5

About 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol (PubChem CID 67546637) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol
PubChem CID67546637
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,11-12,15H,1,7-10H2,2-5H3/t11?,12-/m0/s1
InChIKeyUKKYBPOIMDSKHE-KIYNQFGBSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol (CID 67546637) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol is C=CCCC(O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol?
The InChIKey is UKKYBPOIMDSKHE-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,11-12,15H,1,7-10H2,2-5H3/t11?,12-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol has a molecular weight of 242.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol is sourced from PubChem (CID 67546637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).